3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C13H21IN4O — CID 111068179

IUPAC3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCC(=O)N(C)C)c1.I
InChIInChI=1S/C13H20N4O.HI/c1-10-5-4-6-11(9-10)16-13(14)15-8-7-12(18)17(2)3;/h4-6,9H,7-8H2,1-3H3,(H3,14,15,16);1H
InChIKeyNFFPCFOPMVJUGE-UHFFFAOYSA-N
MW376.24 g/mol
LogP1.82
Rot. Bonds4

About 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111068179) has the molecular formula C13H21IN4O and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111068179
Molecular FormulaC13H21IN4O
Molecular Weight376.24 g/mol
Exact Mass376.08
IUPAC Name3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCC(=O)N(C)C)c1.I
InChIInChI=1S/C13H20N4O.HI/c1-10-5-4-6-11(9-10)16-13(14)15-8-7-12(18)17(2)3;/h4-6,9H,7-8H2,1-3H3,(H3,14,15,16);1H
InChIKeyNFFPCFOPMVJUGE-UHFFFAOYSA-N
XLogP1.82
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111068206
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111096387
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111066540

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111068179) is 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is Cc1cccc(N/C(N)=N/CCC(=O)N(C)C)c1.I.
What is the InChIKey of 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is NFFPCFOPMVJUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.HI/c1-10-5-4-6-11(9-10)16-13(14)15-8-7-12(18)17(2)3;/h4-6,9H,7-8H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 376.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111068179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).